1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea

C24H34N4O2 — CID 43956384

IUPAC1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCC(c2ccc(N(C)C)cc2)N2CCCC2)cc1
InChIInChI=1S/C24H34N4O2/c1-27(2)21-10-8-20(9-11-21)23(28-16-4-5-17-28)18-26-24(29)25-15-14-19-6-12-22(30-3)13-7-19/h6-13,23H,4-5,14-18H2,1-3H3,(H2,25,26,29)
InChIKeyNOYJMYVBXIZNPB-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.44
Rot. Bonds9

About 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea

1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 43956384) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID43956384
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCC(c2ccc(N(C)C)cc2)N2CCCC2)cc1
InChIInChI=1S/C24H34N4O2/c1-27(2)21-10-8-20(9-11-21)23(28-16-4-5-17-28)18-26-24(29)25-15-14-19-6-12-22(30-3)13-7-19/h6-13,23H,4-5,14-18H2,1-3H3,(H2,25,26,29)
InChIKeyNOYJMYVBXIZNPB-UHFFFAOYSA-N
XLogP3.44
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 43996700
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N'-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(2-phenylethyl)oxamide
CID 18583589
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxyacetamide
CID 7496422
1-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 30293942
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 43956388
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide
CID 7639545
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 43956116
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 43956384) is 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCC(c2ccc(N(C)C)cc2)N2CCCC2)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is NOYJMYVBXIZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-27(2)21-10-8-20(9-11-21)23(28-16-4-5-17-28)18-26-24(29)25-15-14-19-6-12-22(30-3)13-7-19/h6-13,23H,4-5,14-18H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 410.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 43956384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).